Information card for entry 2016926

Structure parameters

• Chemical name: 4-nitro-1-oxo-2-{(<i>E</i>)-[2-(piperidin-1- yl)ethyl]iminiomethyl}cyclohexadienide
• Formula: C14 H19 N3 O3
• Calculated formula: C14 H19 N3 O3
• SMILES: O=c1c(cc(N(=O)=O)cc1)=CNCCN1CCCCC1
• Title of publication: The zwitterion of 4-nitro-2-{(<i>E</i>)-[2-(piperidin-1-yl)ethyl]iminomethyl}phenol
• Authors of publication: Santos-Contreras, Rocio J.; Ramos-Organillo, Angel; García-Báez, Efrén V.; Padilla-Martínez, Itzia I.; Martínez-Martínez, Francisco J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o8 - o10
• a: 10.5688 ± 0.0017 Å
• b: 12.1887 ± 0.0019 Å
• c: 12.6816 ± 0.0015 Å
• α: 90°
• β: 114.696 ± 0.01°
• γ: 90°
• Cell volume: 1484.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes